CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2V	²A₂
1	2	no	CS	²A^"

Conformer 1 (C2V)

Jump to S1C2

Energy calculated at B3LYPultrafine/cc-pVTZ

	hartrees
Energy at 0K	-117.309269
Energy at 298.15K	-117.313552
HF Energy	-117.309269
Nuclear repulsion energy	65.105037

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at B3LYPultrafine/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3236	3129	16.98
2	A₁	3143	3038	4.92
3	A₁	3130	3026	12.58
4	A₁	1522	1472	2.88
5	A₁	1275	1233	1.12
6	A₁	1040	1006	0.02
7	A₁	430	416	0.09
8	A₂	796	770	0.00
9	A₂	553	534	0.00
10	B₁	1016	982	18.94
11	B₁	821	794	73.17
12	B₁	533	515	15.11
13	B₂	3234	3126	4.86
14	B₂	3137	3033	7.75
15	B₂	1515	1465	1.07
16	B₂	1430	1382	5.68
17	B₂	1210	1169	0.39
18	B₂	940	909	0.00

Unscaled Zero Point Vibrational Energy (zpe) 14481.3 cm^-1
Scaled (by 0.9667) Zero Point Vibrational Energy (zpe) 13999.1 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at B3LYPultrafine/cc-pVTZ

A	B	C
1.84555	0.34636	0.29163

See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYPultrafine/cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.441
H2	0.000	1.526
C3	1.225	-0.195
C4	-1.225	-0.195
H5	2.150	0.362
H6	-2.150	0.362
H7	1.293	-1.275
H8	-1.293	-1.275

Atom - Atom Distances (Å)

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0858	1.3798	1.3798	2.1511	2.1511	2.1485	2.1485
H2	1.0858		2.1128	2.1128	2.4449	2.4449	3.0857	3.0857
C3	1.3798	2.1128		2.4491	1.0800	3.4199	1.0822	2.7392
C4	1.3798	2.1128	2.4491		3.4199	1.0800	2.7392	1.0822
H5	2.1511	2.4449	1.0800	3.4199		4.2994	1.8480	3.8120
H6	2.1511	2.4449	3.4199	1.0800	4.2994		3.8120	1.8480
H7	2.1485	3.0857	1.0822	2.7392	1.8480	3.8120		2.5855
H8	2.1485	3.0857	2.7392	1.0822	3.8120	1.8480	2.5855

picture of Allyl radical state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	121.496	C1	C3	H7	121.060
C1	C4	H6	121.496	C1	C4	H8	121.060
H2	C1	C3	117.445	H2	C1	C4	117.445
C3	C1	C4	125.111	H5	C3	H7	117.444
H6	C4	H8	117.444

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.035
2	H	0.118
3	C	-0.262
4	C	-0.262
5	H	0.113
6	H	0.113
7	H	0.107
8	H	0.107

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.065	0.065
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.170	0.000	0.000
y	0.000	-18.116	0.000
z	0.000	0.000	-17.836

Traceless
	x	y	z
x	-4.195	0.000	0.000
y	0.000	1.887	0.000
z	0.000	0.000	2.307

Polar
3z²-r²	4.615
x²-y²	-4.055
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	3.201	0.000	0.000
y	0.000	8.209	0.000
z	0.000	0.000	5.086

<r²> (average value of r²) Å²

<r²>	50.147
(<r²>)^1/2	7.081

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B3LYPultrafine/cc-pVTZ

	hartrees
Energy at 0K	-117.309269
Energy at 298.15K	-117.313553
HF Energy	-117.309269
Nuclear repulsion energy	65.105995

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at B3LYPultrafine/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3236	3128	16.88
2	A'	3234	3126	4.95
3	A'	3143	3038	4.90
4	A'	3137	3032	7.76
5	A'	3130	3025	12.60
6	A'	1522	1472	2.88
7	A'	1516	1465	1.07
8	A'	1430	1382	5.70
9	A'	1275	1233	1.12
10	A'	1210	1169	0.38
11	A'	1041	1006	0.02
12	A'	941	909	0.00
13	A'	431	416	0.09
14	A"	1016	982	18.92
15	A"	821	794	73.18
16	A"	796	770	0.00
17	A"	553	535	0.00
18	A"	533	516	15.11

Unscaled Zero Point Vibrational Energy (zpe) 14481.5 cm^-1
Scaled (by 0.9667) Zero Point Vibrational Energy (zpe) 13999.3 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at B3LYPultrafine/cc-pVTZ

A	B	C
1.84568	0.34637	0.29164

See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYPultrafine/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.441
H2	0.000	1.526
C3	-1.225	-0.195
C4	1.225	-0.195
H5	-2.150	0.362
H6	2.149	0.362
H7	-1.293	-1.275
H8	1.293	-1.275

Atom - Atom Distances (Å)

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0858	1.3798	1.3797	2.1511	2.1509	2.1484	2.1485
H2	1.0858		2.1129	2.1126	2.4448	2.4443	3.0857	3.0856
C3	1.3798	2.1129		2.4491	1.0801	3.4198	1.0822	2.7394
C4	1.3797	2.1126	2.4491		3.4199	1.0800	2.7391	1.0823
H5	2.1511	2.4448	1.0801	3.4199		4.2991	1.8484	3.8122
H6	2.1509	2.4443	3.4198	1.0800	4.2991		3.8118	1.8481
H7	2.1484	3.0857	1.0822	2.7391	1.8484	3.8118		2.5855
H8	2.1485	3.0856	2.7394	1.0823	3.8122	1.8481	2.5855

picture of Allyl radical state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	121.480	C1	C3	H7	121.046
C1	C4	H6	121.480	C1	C4	H8	121.065
H2	C1	C3	117.451	H2	C1	C4	117.431
C3	C1	C4	125.118	H5	C3	H7	117.474
H6	C4	H8	117.455

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.035
2	H	0.118
3	C	-0.262
4	C	-0.262
5	H	0.113
6	H	0.113
7	H	0.107
8	H	0.107

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.065	0.000	0.065
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-18.117	-0.000	0.000
y	-0.000	-17.835	0.000
z	0.000	0.000	-22.170

Traceless
	x	y	z
x	1.885	-0.000	0.000
y	-0.000	2.309	0.000
z	0.000	0.000	-4.194

Polar
3z²-r²	-8.388
x²-y²	-0.282
xy	-0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	8.209	-0.000	0.000
y	-0.000	5.086	0.000
z	0.000	0.000	3.201

<r²> (average value of r²) Å²

<r²>	50.146
(<r²>)^1/2	7.081

All results from a given calculation for C₃H₅ (Allyl radical)

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C3H5 (Allyl radical)

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for C₃H₅ (Allyl radical)